N-[3-(4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]-4-(trifluoromethyl)benzamide

• ChemBase编号: 781366
• 分子式: C27H29F3N4O2
• 平均质量: 498.5399696
• 单一同位素质量: 498.22426085
• SMILES: C(c1ccc(C(=O)NCCCOc2ccc(CN3CCN(c4ncccc4)CC3)cc2)cc1)(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C27H29F3N4O2/c28-27(29,30)23-9-7-22(8-10-23)26(35)32-14-3-19-36-24-11-5-21(6-12-24)20-33-15-17-34(18-16-33)25-4-1-2-13-31-25/h1-2,4-13H,3,14-20H2,(H,32,35)
• InChIKey: CORHDXDJJAUZMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-[3-(4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]-4-(trifluoromethyl)benzamide
• 别名: N-[3-(4-{[4-(2-pyridinyl)-1-piperazinyl]methyl}phenoxy)propyl]-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.751373
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.590708
• LogD (pH = 7.4): 4.359926
• Log P: 4.6858416
• 摩尔折射率: 134.6723 cm^3
• 极化性: 49.766766 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.1
• LOG S: -7.28
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 9